CID 12217744

23033-65-0

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

C1CCC(C1)CC(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H16O/c14-13(10-11-6-4-5-7-11)12-8-2-1-3-9-12/h1-3,8-9,11H,4-7,10H2

InChIKey

SNPILNPIIQCQFR-UHFFFAOYSA-N

Compound name

2-cyclopentyl-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 188.12012 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	189.12740	143.6
[M+Na]+	211.10934	148.5
[M-H]-	187.11284	149.5
[M+NH4]+	206.15394	164.4
[M+K]+	227.08328	145.8
[M+H-H2O]+	171.11738	137.0
[M+HCOO]-	233.11832	165.6
[M+CH3COO]-	247.13397	181.7
[M+Na-2H]-	209.09479	146.3
[M]+	188.11957	140.3
[M]-	188.12067	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe